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ANALYTICONDISCOVERY-ZINC04151703

 MMsINC code: MMs00029471
Type: Neutral
Formula: C21H31N3O7S2
SMILES:   S(=O)(=O)(N1CCC(NC(=O)CSC)CC1C(=O)NCCCC(OC)=O)c1ccc(OC)cc1
InChI:   InChI=1/C21H31N3O7S2/c1-30-16-6-8-17(9-7-16)33(28,29)24-12-10-15(23-19(25)14-32-3)13-18(24)21(27)22-11-4-5-20(26)31-2/h6-9,15,18H,4-5,10-14H2,1-3H3,(H,22,27)(H,23,25)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.625 g/mol  logS: -3.73008  SlogP: 0.7655  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.078661  Sterimol/B1: 2.33826  Sterimol/B2: 2.50722  Sterimol/B3: 6.32504
  Sterimol/B4: 15.3927  Sterimol/L: 19.7956 
 
 Surface and Volume Properties
  Accessible surface: 794.195  Positive charged surface: 555.744  Negative charged surface: 238.451  Volume: 445.875
  Hydrophobic surface: 602.641  Hydrophilic surface: 191.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.